Code-agnostic automatic analyisis
Closed this issue · 7 comments
It would be good to get our automatic analysis working for QE and Abinit outputs as well.
@davSchnieders, it would be great if you could provide a sample output. We could then make automatic analysis work for QE as well.
No problem, I will attach a minimalistic example. Please don't mind the low accuracy calculation, it is fast, not accurate.
sample_input.tar.gz
Which information is actually needed by LobsterPy? Maybe there is a way to provide the necessary data with LOBSTER directly in a future release, so there is no need to parse the various types of electronic-structure input formats.
I will let you know! I think it is mostly the structural information.
We could print a "POSCAR.lobster" file containing the structure (as the POSCAR format can be read by almost every code in the community). This would then directly allow to use any LOBSTER calculation (also those based on QE or ABINIT) with LobsterPy, as long as only the structure is needed as additional info.
Yes, this would be awesome!
This is not directly related to LobsterPy yet:
-fatband plots required many vasp specific files, if I remembered correctly.
-k-dependent COHP files can be huge. It would be good if the output file could be adapted
I would live to support these options in LobsterPy as well in the future.
Can be closed as the new Lobster release will fix this issue with a POSCAR.lobster file.